FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1983529168> ?p ?o ?g. }

• W1983529168 endingPage "2459" @default.
• W1983529168 startingPage "2459" @default.
• W1983529168 abstract "In this work, we report a density functional theory study of nitric oxide (NO) adsorption on close-packed transition metal (TM) Rh(111), Ir(111), Pd(111) and Pt(111) surfaces in terms of adsorption sites, binding mechanism and charge transfer at a coverage of ΘNO = 0.25, 0.50, 0.75 monolayer (ML). Based on our study, an unified picture for the interaction between NO and TM(111) and site preference is established, and valuable insights are obtained. At low coverage (0.25 ML), we find that the interaction of NO/TM(111) is determined by an electron donation and back-donation process via the interplay between NO 5σ/2π* and TM d-bands. The extent of the donation and back-donation depends critically on the coordination number (adsorption sites) and TM d-band filling, and plays an essential role for NO adsorption on TM surfaces. DFT calculations shows that for TMs with high d-band filling such as Pd and Pt, hollow-site NO is energetically the most favorable, and top-site NO prefers to tilt away from the normal direction. While for TMs with low d-band filling (Rh and Ir), top-site NO perpendicular to the surfaces is energetically most favorable. Electronic structure analysis show that irrespective of the TM and adsorption site, there is a net charge transfer from the substrate to the adsorbate due to overwhelming back-donation from the TM substrate to the adsorbed NO molecules. The adsorption-induced change of the work function with respect to bare surfaces and dipole moment is however site dependent, and the work function increases for hollow-site NO, but decreases for top-site NO, because of differences in the charge redistribution. The interplay between the energetics, lateral interaction and charge transfer, which is element dependent, rationalizes the structural evolution of NO adsorption on TM(111) surfaces in the submonolayer regime." @default.
• W1983529168 created "2016-06-24" @default.
• W1983529168 creator A5055160391 @default.
• W1983529168 creator A5066949504 @default.
• W1983529168 creator A5077065362 @default.
• W1983529168 date "2010-01-01" @default.
• W1983529168 modified "2023-10-03" @default.
• W1983529168 title "Theory of nitride oxide adsorption on transition metal (111) surfaces: a first-principles investigation" @default.
• W1983529168 cites W1618421262 @default.
• W1983529168 cites W1965841478 @default.
• W1983529168 cites W1968426044 @default.
• W1983529168 cites W1969997225 @default.
• W1983529168 cites W1970127494 @default.
• W1983529168 cites W1970197946 @default.
• W1983529168 cites W1970466592 @default.
• W1983529168 cites W1970927358 @default.
• W1983529168 cites W1971612447 @default.
• W1983529168 cites W1973998124 @default.
• W1983529168 cites W1977467781 @default.
• W1983529168 cites W1979544533 @default.
• W1983529168 cites W1981270106 @default.
• W1983529168 cites W1981368803 @default.
• W1983529168 cites W1983634061 @default.
• W1983529168 cites W1983659180 @default.
• W1983529168 cites W1986179127 @default.
• W1983529168 cites W1988024924 @default.
• W1983529168 cites W1989604873 @default.
• W1983529168 cites W1999227888 @default.
• W1983529168 cites W1999703884 @default.
• W1983529168 cites W2005506614 @default.
• W1983529168 cites W2010094458 @default.
• W1983529168 cites W2017219559 @default.
• W1983529168 cites W2018827170 @default.
• W1983529168 cites W2019887465 @default.
• W1983529168 cites W2028874794 @default.
• W1983529168 cites W2030976617 @default.
• W1983529168 cites W2032168955 @default.
• W1983529168 cites W2035174174 @default.
• W1983529168 cites W2036113194 @default.
• W1983529168 cites W2036477123 @default.
• W1983529168 cites W2041668773 @default.
• W1983529168 cites W2042339868 @default.
• W1983529168 cites W2043695984 @default.
• W1983529168 cites W2044943467 @default.
• W1983529168 cites W2045725613 @default.
• W1983529168 cites W2050563600 @default.
• W1983529168 cites W2054455613 @default.
• W1983529168 cites W2058616764 @default.
• W1983529168 cites W2059481468 @default.
• W1983529168 cites W2060763201 @default.
• W1983529168 cites W2061248205 @default.
• W1983529168 cites W2065430451 @default.
• W1983529168 cites W2065698794 @default.
• W1983529168 cites W2066131484 @default.
• W1983529168 cites W2067993251 @default.
• W1983529168 cites W2071387016 @default.
• W1983529168 cites W2073389813 @default.
• W1983529168 cites W2074492338 @default.
• W1983529168 cites W2077035963 @default.
• W1983529168 cites W2079320024 @default.
• W1983529168 cites W2083222334 @default.
• W1983529168 cites W2084611124 @default.
• W1983529168 cites W2084957628 @default.
• W1983529168 cites W2086724310 @default.
• W1983529168 cites W2086731090 @default.
• W1983529168 cites W2088397875 @default.
• W1983529168 cites W2088488477 @default.
• W1983529168 cites W2088727336 @default.
• W1983529168 cites W2089900954 @default.
• W1983529168 cites W2092767476 @default.
• W1983529168 cites W2095143272 @default.
• W1983529168 cites W2112241450 @default.
• W1983529168 cites W2113353077 @default.
• W1983529168 cites W2137756235 @default.
• W1983529168 cites W2147098196 @default.
• W1983529168 cites W2149678884 @default.
• W1983529168 cites W2157891953 @default.
• W1983529168 cites W2169050437 @default.
• W1983529168 cites W2230728100 @default.
• W1983529168 cites W2468484475 @default.
• W1983529168 cites W3105712485 @default.
• W1983529168 cites W4250741715 @default.
• W1983529168 doi "https://doi.org/10.1039/b920857g" @default.
• W1983529168 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20449360" @default.
• W1983529168 hasPublicationYear "2010" @default.
• W1983529168 type Work @default.
• W1983529168 sameAs 1983529168 @default.
• W1983529168 citedByCount "58" @default.
• W1983529168 countsByYear W19835291682012 @default.
• W1983529168 countsByYear W19835291682013 @default.
• W1983529168 countsByYear W19835291682014 @default.
• W1983529168 countsByYear W19835291682015 @default.
• W1983529168 countsByYear W19835291682016 @default.
• W1983529168 countsByYear W19835291682017 @default.
• W1983529168 countsByYear W19835291682018 @default.
• W1983529168 countsByYear W19835291682019 @default.
• W1983529168 countsByYear W19835291682020 @default.
• W1983529168 countsByYear W19835291682021 @default.

• next